Chemoinformaics analysis of terpine
Molecular Weight | 484.841 | nRot | 4 |
Heavy Atom Molecular Weight | 463.673 | nRig | 24 |
Exact Molecular Weight | 484.077 | nRing | 4 |
Solubility: LogS | -4.044 | nHRing | 2 |
Solubility: LogP | -0.306 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 11 | No. of Arom Bond | 16 |
nHA | 11 | APOL | 60.0747 |
nHD | 7 | BPOL | 27.6533 |
QED | 0.26 |
Synth | 4.202 |
Natural Product Likeliness | 1.732 |
NR-PPAR-gamma | 0.857 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.922 |
HIA | 0.76 |
CACO-2 | -6.125 |
MDCK | 0.0000359 |
BBB | 0.115 |
PPB | 0.829038 |
VDSS | 0.87 |
FU | 0.204654 |
CYP1A2-inh | 0.088 |
CYP1A2-sub | 0.035 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.23 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.194 |
CYP3a4-inh | 0.09 |
CYP3a4-sub | 0.023 |
CL | 4.668 |
T12 | 0.637 |
hERG | 0.016 |
Ames | 0.74 |
ROA | 0.061 |
SkinSen | 0.037 |
Carcinogencity | 0.065 |
EI | 0.016 |
Respiratory | 0.032 |
NR-Aromatase | 0.922 |
Antiviral | Yes |
Prediction | 0.60793 |